methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C22H29N3O5 — CID 59487452

IUPACmethyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)nc2)cc1N)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C22H29N3O5/c1-13(30-22(2,3)4)19(21(27)29-6)25-20(26)16-9-7-14(11-17(16)23)15-8-10-18(28-5)24-12-15/h7-13,19H,23H2,1-6H3,(H,25,26)/t13-,19+/m1/s1
InChIKeyKIDWJIBOPDOJQE-YJYMSZOUSA-N
MW415.49 g/mol
LogP2.81
Rot. Bonds7

About methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 59487452) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID59487452
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namemethyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)nc2)cc1N)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C22H29N3O5/c1-13(30-22(2,3)4)19(21(27)29-6)25-20(26)16-9-7-14(11-17(16)23)15-8-10-18(28-5)24-12-15/h7-13,19H,23H2,1-6H3,(H,25,26)/t13-,19+/m1/s1
InChIKeyKIDWJIBOPDOJQE-YJYMSZOUSA-N
XLogP2.81
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 59487452) is methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)nc2)cc1N)[C@@H](C)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is KIDWJIBOPDOJQE-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-13(30-22(2,3)4)19(21(27)29-6)25-20(26)16-9-7-14(11-17(16)23)15-8-10-18(28-5)24-12-15/h7-13,19H,23H2,1-6H3,(H,25,26)/t13-,19+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 415.49 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[2-amino-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 59487452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).